Molecular Docking as a Key Driver of Biocontrol for Agri-Food Security.

Molecular docking has emerged as a pivotal computational approach in agri-food research, offering a rapid and targeted means to discover bioactive molecules for crop protection and food safety. Its ability to predict and visualize interactions between natural or synthetic compounds and specific biological targets provides valuable opportunities to address urgent agricultural challenges, including climate change and the rise in resistant crop pathogens. By enabling the in silico screening of diverse chemical entities, this technique facilitates the identification of molecules with antimicrobial and antifungal properties, specifically designed to interact with critical enzymatic pathways in plant pathogens. Recent advancements, such as the integration of molecular dynamics simulations and artificial intelligence-enhanced scoring functions, have significantly improved docking accuracy by addressing limitations like protein flexibility and solvent effects. These technological improvements have accelerated the discovery of eco-friendly biopesticides and multifunctional nutraceutical agents. Promising developments include nanoparticle-based delivery systems that enhance the stability and efficacy of bioactive molecules. Despite its potential, molecular docking still faces challenges related to incomplete protein structures, variability in scoring algorithms, and limited experimental validation in agricultural contexts. This work highlights these limitations while outlining current trends and future prospects to guide its effective application in agri-food biotechnology.